Results 41 to 50 of about 105,531 (276)

Design, synthesis and biological evaluation of 1,3-dihydroxyxanthone derivatives: Effective agents against acetylcholinesterase [PDF]

, 2017
The present work concerns the rational design and development of new inhibitors of acetylcholinesterase (AChE) based on the privileged xanthone scaffold.
Accordino, Sebastian Roberto, Appignanesi, Gustavo Adrian, Biscussi, Brunella, Gerbino, Darío César, Menéndez, Cintia Anabella, Murray, Ana Paula   +5 more
core   +1 more source

Docking and Molecular Dynamic Investigations of Phenylspirodrimanes as Cannabinoid Receptor-2 Agonists

Molecules, 2022
Cannabinoid receptor ligands are renowned as being therapeutically crucial for treating diverse health disorders. Phenylspirodrimanes are meroterpenoids with unique and varied structural scaffolds, which are mainly reported from the Stachybotrys genus ...
Abdelsattar M. Omar, Anfal S. Aljahdali, Martin K. Safo, Gamal A. Mohamed, Sabrin R. M. Ibrahim   +4 more
doaj   +1 more source

The integrin-binding defective FGF2 mutants potently suppress FGF2 signalling and angiogenesis. [PDF]

, 2017
We recently found that integrin αvβ3 binds to fibroblast growth factor (FGF)-αvβ31 (FGF1), and that the integrin-binding defective FGF1 mutant (Arg-50 to glutamic acid, R50E) is defective in signalling and antagonistic to FGF1 signalling. R50E suppressed
Hamada, Yoshinosuke, Hatori, Nobuaki, Kawaguchi, Naomasa, Lam, Kit S, Matsuura, Nariaki, Mori, Seiji, Shih, Tsung-Chieh, Takada, Yoko K, Takada, Yoshikazu, Wu, Chun-Yi, Yamamoto, Hirofumi   +10 more
core   +2 more sources

Computational insights into the inhibitory mechanism of human AKT1 by an orally active inhibitor, MK-2206.

PLoS ONE, 2014
The AKT signaling pathway has been identified as an important target for cancer therapy. Among small-molecule inhibitors of AKT that have shown tremendous potential in inhibiting cancer, MK-2206 is a highly potent, selective and orally active allosteric ...
Mohd Rehan, Mohd A Beg, Shadma Parveen, Ghazi A Damanhouri, Galila F Zaher   +4 more
doaj   +1 more source

Ligand-biased ensemble receptor docking (LigBEnD): a hybrid ligand/receptor structure-based approach. [PDF]

, 2017
Ligand docking to flexible protein molecules can be efficiently carried out through ensemble docking to multiple protein conformations, either from experimental X-ray structures or from in silico simulations.
Abagyan, Ruben, Lam, Polo C-H, Totrov, Maxim   +2 more
core   +2 more sources

Investigating the potential therapeutic compounds of Equisetum ramosissimum Desf. against uropathogenic Escherichia coli through molecular docking, MD simulation, ADMET and toxicity predictions

In Silico Research in Biomedicine
Introduction: Urinary tract infections (UTIs) are one of the most serious public health problems and preventive through plant-based products with the lead from traditional herbal practices. Methods: The present study aimed to screen the drug potential of
Jeyalatchagan Sureshkumar, Singamoorthy Amalraj, Govidaraju Varatharaju, Srinivasan Prabhu, Muniappan Ayyanar   +4 more
doaj   +1 more source

On the Integration of Pharmacophore Model and Molecular Docking Method

Journal of Algorithms & Computational Technology, 2011
Structure-based molecular docking has been recognized as the most effective virtual screening technology. Two aspects decide the accuracy of virtual screening result: one is the simulation degree to the interaction of ligands and acceptors, the other is ...
G. Dong, X.J. Deng, J.H. Xiao
doaj   +1 more source

Molecular Modeling Insights into Metal-Organic Frameworks (MOFs) as a Potential Matrix for Immobilization of Lipase: An In Silico Study

Biology, 2023
CRL is a highly versatile enzyme that finds extensive utility in numerous industries, which is attributed to its selectivity and catalytic efficiency, which have been impeded by the impracticality of its implementation, leading to a loss of native ...
Prasanna J. Patil, Subodh A. Kamble, Maruti J. Dhanavade, Xin Liang, Chengnan Zhang, Xiuting Li   +5 more
doaj   +1 more source

Structural insights into an engineered feruloyl esterase with improved MHET degrading properties

FEBS Letters, EarlyView.
A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa, Konstantinos Makryniotis, Theofani‐Iosifina Sousani, Evangelos Topakas, Vangelis Daskalakis, Maria Dimarogona   +5 more
wiley   +1 more source

CoMFA, Molecular Docking and Molecular Dynamics Studies on Cycloguanil Analogues as Potent Antimalarial Agents

Indonesian Journal of Chemistry, 2020
Malaria is a disease that commonly infects humans in many tropical areas. This disease becomes a serious problem because of the high resistance of Plasmodium parasite against the well-established antimalarial agents, such as Artemisinin.
Isman Kurniawan, Muhammad Salman Fareza, Ponco Iswanto   +2 more
doaj   +1 more source